5-(3-cyclopentyloxy-4-hydroxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-5-yl]pentane-1,3-dione

C34H38NO5- — CID 162801910

About 5-(3-cyclopentyloxy-4-hydroxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-5-yl]pentane-1,3-dione

5-(3-cyclopentyloxy-4-hydroxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-5-yl]pentane-1,3-dione (PubChem CID 162801910) has the molecular formula C34H38NO5- and a molecular weight of 540.68 g/mol. Its IUPAC name is 5-(3-cyclopentyloxy-4-hydroxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-5-yl]pentane-1,3-dione.

Molecular Properties

• Compound Name: 5-(3-cyclopentyloxy-4-hydroxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-5-yl]pentane-1,3-dione
• PubChem CID: 162801910
• Molecular Formula: C34H38NO5-
• Molecular Weight: 540.68 g/mol
• Exact Mass: 540.28
• IUPAC Name: 5-(3-cyclopentyloxy-4-hydroxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-5-yl]pentane-1,3-dione
• SMILES: O=C(CCc1ccc(O)c(OC2CCCC2)c1)CC(=O)C1C=Cc2[n-]ccc2C1CCCCc1cccc(O)c1
• InChI: InChI=1S/C34H38NO5/c36-25-8-5-7-23(20-25)6-1-4-11-28-29-18-19-35-31(29)16-15-30(28)33(39)22-26(37)14-12-24-13-17-32(38)34(21-24)40-27-9-2-3-10-27/h5,7-8,13,15-21,27-28,30,36,38H,1-4,6,9-12,14,22H2/q-1
• InChIKey: JAFWRECIIHLXEQ-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 97.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.68
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-cyclopentyloxy-4-hydroxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-5-yl]pentane-1,3-dione?

The IUPAC name of 5-(3-cyclopentyloxy-4-hydroxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-5-yl]pentane-1,3-dione (CID 162801910) is 5-(3-cyclopentyloxy-4-hydroxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-5-yl]pentane-1,3-dione.

What is the SMILES notation for 5-(3-cyclopentyloxy-4-hydroxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-5-yl]pentane-1,3-dione?

The canonical SMILES for 5-(3-cyclopentyloxy-4-hydroxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-5-yl]pentane-1,3-dione is O=C(CCc1ccc(O)c(OC2CCCC2)c1)CC(=O)C1C=Cc2[n-]ccc2C1CCCCc1cccc(O)c1.

What is the InChIKey of 5-(3-cyclopentyloxy-4-hydroxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-5-yl]pentane-1,3-dione?

The InChIKey is JAFWRECIIHLXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38NO5/c36-25-8-5-7-23(20-25)6-1-4-11-28-29-18-19-35-31(29)16-15-30(28)33(39)22-26(37)14-12-24-13-17-32(38)34(21-24)40-27-9-2-3-10-27/h5,7-8,13,15-21,27-28,30,36,38H,1-4,6,9-12,14,22H2/q-1.

What are the key properties of 5-(3-cyclopentyloxy-4-hydroxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-5-yl]pentane-1,3-dione?

5-(3-cyclopentyloxy-4-hydroxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-5-yl]pentane-1,3-dione has a molecular weight of 540.68 g/mol, XLogP of 6.68, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-cyclopentyloxy-4-hydroxyphenyl)-1-[4-[4-(3-hydroxyphenyl)butyl]-4,5-dihydroindol-1-id-5-yl]pentane-1,3-dione is sourced from PubChem (CID 162801910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).